Subject: g98 can't run in DEC with Linda

From: Wing Lok Abe Kurtz Chiu <[email-masked]>
Date: Thu, 04 Mar 1999 15:31:44 +0800

Hi all,

Recently we purchased g98 and Linda, we plan to run g98 in parallel on
our DEC AlphaStations.
According to Guassian webpage(http://www.gaussian.com/g98_req.htm), it
should run in DEC AlphaStation with Digital UNix 4.0d, Fortran 5.1 and
DXML 3.3.  We already have those OS and software in our machines.
Once we setup g98 and Linda in our machines according the gaussian's
instructions.
When we run a NH3 as a testing job, it terminated and displayed the
following error message:
----------------------------------------------------------------------------------------------

 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    21 basis functions       40 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        12.0820970304 Hartrees.
ntsnet: master process exited with return value 1
----------------------------------------------------------------------------------------------

I attached the whole output in the end of this message for your
reference.

We contracted Gaussian many times, but they seems to avoid our messages.

All the netters, would you face the same conditions before?  If so,
please give me some advices to deal with the problems.
I am looking forward to hear your sincere advise.
Thank you for your attention.

Best Reagrds,

Kurtz Chiu
Dept. of Chemistry,
CUHK

----------------------------------------------------------------------------------------------

atom1 4% more nh3.out
setenv GAUSS_EXEDIR
/g98test/g98a3/g98/linda-exe:/g98test/g98a3/g98/bsd:/g98test/g98a3/g98
/local:/g98test/g98a3/g98/extras:/g98test/g98a3/g98
g98
 Entering Gaussian System, Link 0=g98
 Initial command:
 /g98test/g98a3/g98/l1.exe /home/say/Gau-4894.inp -scrdir=/home/say/
 Entering Link 1 = /g98test/g98a3/g98/l1.exe PID=      4911.

 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.

 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.

 This software contains proprietary and confidential information,
including tr de secrets, belonging to Gaussian, Inc.

 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.

 The following legend is applicable only to US Government
 contracts under DFARS:

                    RESTRICTED RIGHTS LEGEND

 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.

 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

 The following legend is applicable only to US Government
 contracts under FAR:

                    RESTRICTED RIGHTS LEGEND

 Use, reproduction and disclosure by the US Government is subject
 to restrictio s as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.

 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
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 ---------------------------------------------------------------

 Cite this work as:
 Gaussian 98, Revision A.3,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb,
J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
 J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,
 A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
 D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
 C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
 M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
 E. S. Replogle, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1998.

 ************************************************
 Gaussian 98:  DEC-AXP-OSF/1-G98RevA.3 2-Sep-1998
                   28-Jan-1999
 ************************************************
 %nprocl=2
 Will use up to    2 processors via Linda.
 ----------------------
 # BLYP/6-31G* opt freq
 ----------------------
 1/14=-1,18=20,26=3,38=1/1,3;
 2/9=110,17=6,18=5/2;
  3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=4,42=402/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20/3(1);
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,38=4,42=402/2;
 7//1,2,3,16;
 1/14=-1,18=20/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -----------
 TEST mp NH3
 -----------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 X
 N                    1     1.
 H                    2    r1       1    a1
 H                    2    r1       1    a1       3     120.     0
  H                    2    r1       1    a1       3    -120.     0
       Variables:
  r1                    1.
  a1                  109.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------
-------------------------
 ! Name  Definition              Value          Derivative
Info.             !
 -----------------------------------------------------------------------------

 ! R1    R(1,2)                  1.             estimate
D2E/DX2             !
 ! R2    R(1,3)                  1.             estimate
D2E/DX2             !
 ! R3    R(1,4)                  1.             estimate
D2E/DX2             !
 ! A1    A(2,1,3)              109.9383         estimate
D2E/DX2             !
 ! A2    A(2,1,4)              109.9383         estimate
D2E/DX2             !
 ! A3    A(3,1,4)              109.9383         estimate
D2E/DX2             !
 ! A4    L(3,1,4,2,-2)         121.1626         estimate
D2E/DX2             !
 -----------------------------------------------------------------------------

 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          7             0        0.000000    0.000000    1.000000
    2          1             0        0.945519    0.000000    1.325568
    3          1             0       -0.472759    0.818843    1.325568
    4          1             0       -0.472759   -0.818843    1.325568
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.000000   0.000000
     3  H    1.000000   1.637686   0.000000
     4  H    1.000000   1.637686   1.637686   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom    2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          7             0        0.000000    0.000000    0.097670
    2          1             0        0.000000    0.945519   -0.227898
    3          1             0        0.818843   -0.472759   -0.227898
    4          1             0       -0.818843   -0.472759   -0.227898
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    312.9154217    312.9154217
186.9694821
 Isotopes: N-14,H-1,H-1,H-1
 Standard basis: 6-31G(d) (6D, 7F)
 There are    15 symmetry adapted basis functions of A'  symmetry.
 There are     6 symmetry adapted basis functions of A"  symmetry.
 Crude estimate of integral set expansion from redundant
integrals=1.440.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    21 basis functions       40 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        12.0820970304 Hartrees.
ntsnet: master process exited with return value 1